Original paper
Regularized regression analysis of digitized molecular structures in organic reactions for quantification of steric effects
Volume: 38, Issue: 21, Pages: 1825 - 1833
Published: Mar 27, 2017
Abstract
In organic chemistry, Comparative Molecular Field Analysis (CoMFA) can be defined as a regression analysis between reaction outcomes and molecular fields, wherein we can extract and visualize important structural information from the coefficients of the constructed regression models. In CoMFA, partial least-squares (PLS) regression, which determines all coefficients in the model, is used for fitting the regression models. However, in organic...
Paper Details
Title
Regularized regression analysis of digitized molecular structures in organic reactions for quantification of steric effects
Published Date
Mar 27, 2017
Volume
38
Issue
21
Pages
1825 - 1833
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